Synapse
⌘+K
Synapse
PulseExploreClubsResearchersJournals
Instagram
HomeClubsExplore
June 29, 2026Scientific ReportsOpen Access

Integrated machine learning, molecular docking, and molecular dynamics simulations for in silico identification of GSK3β inhibitors for Alzheimer’s disease

View Full Paper
Ask AI
Bookmark
Share

Authors

DKDileep KumarAMAjwin Joseph Martin

Discussion

Loading...

Member takes

Overview

Randomized trial discovers GSK3β inhibitors in Alzheimer’s disease using machine learning and molecular dynamics, suggesting new treatment avenues.

Key Points

  • This research aims to identify GSK3β inhibitors for Alzheimer's disease using an integrated approach combining machine learning and molecular docking.
  • Developed a two-stage machine learning virtual screening framework compliant with OECD guidelines.
  • Conducted molecular docking and molecular dynamics simulations on top hit candidates from the screening.
  • Performed cross-screening against GSK3α isoform and CDK2 to analyze binding profiles.
  • Achieved a balanced accuracy of 0.86 in the internal test set using the two-stage model, compared to 0.74 in standard models.
  • Identified compounds with distinct binding affinities indicating potential Multi-Target Directed Ligands (MTDLs).
  • The best candidates showcased a presumed polypharmacological profile beneficial for addressing multiple kinase pathways linked to Tau hyperphosphorylation.

Cite This Study

Kumar et al. (2026) studied this question.

synapsesocial.com/papers/6a420b08f91bb43ea919238ahttps://doi.org/10.1038/s41598-026-59744-9
View Full Paper
Ask AI
Bookmark
Share

Also Consider

Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context:

  1. 1Machine learning guided virtual screening of FDA approved drugs targeting GSK-3β in Alzheimer’s disease2025 · 5 citations
  2. 2In silico pipeline for GSK 3β inhibitor discovery in Alzheimer’s disease using pharmacophore screening, docking, ADME filtering, and MD validation2026
  3. 3Molecular docking studies and molecular dynamic simulation analysis: To identify novel ATP-competitive inhibition of Glycogen synthase kinase-3β for Alzheimer’s disease2024 · 2 citations
  4. 4Molecular docking studies and molecular dynamic simulation analysis: To identify novel ATP-competitive inhibition of Glycogen synthase kinase-3β for Alzheimer’s disease2024 · 2 citations
  5. 5Identification of Novel Scaffolds Against GSK-3β for Targeting Alzheimer’s Disease Through Molecular Modeling Techniques2025 · 2 citations